GENERAL INFO

Title: 000146789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 4 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1299.28619595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 -2.8104 0.0080 5.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5905 -137.9166 -178.2094 -9.4917 -3.7323 5.0995

JOB |

Energies

Energy Value Units
SCF Done: -1299.28610252 Eh
Zero-point correction 0.488284 Eh
Thermal correction to Energy 0.518776 Eh
Thermal correction to Enthalpy 0.519721 Eh
Thermal correction to Gibbs Free Energy 0.425037 Eh
Sum of electronic and zero-point Energies -1298.797818 Eh
Sum of electronic and thermal Energies -1298.767326 Eh
Sum of electronic and thermal Enthalpies -1298.766382 Eh
Sum of electronic and thermal Free Energies -1298.861066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8721 -3.1894 -0.1399 5.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3037 -140.2414 -179.0116 12.1021 -0.5386 1.3259

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